4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid

C35H43NO6 — CID 91053249

IUPAC4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid
SMILESCCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCCO)cc(-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C35H43NO6/c1-2-40-30-22-29(28-16-15-27-17-18-36-33(27)24-28)23-31(25-30)41-20-6-4-3-5-10-26-11-7-13-34(32(26)12-8-19-37)42-21-9-14-35(38)39/h7,11,13,15-18,22-25,36-37H,2-6,8-10,12,14,19-21H2,1H3,(H,38,39)
InChIKeyWZRJLNZTIFQNJJ-UHFFFAOYSA-N
MW573.73 g/mol
LogP7.58
Rot. Bonds19

About 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid

4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid (PubChem CID 91053249) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid
PubChem CID91053249
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Name4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid
SMILESCCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCCO)cc(-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C35H43NO6/c1-2-40-30-22-29(28-16-15-27-17-18-36-33(27)24-28)23-31(25-30)41-20-6-4-3-5-10-26-11-7-13-34(32(26)12-8-19-37)42-21-9-14-35(38)39/h7,11,13,15-18,22-25,36-37H,2-6,8-10,12,14,19-21H2,1H3,(H,38,39)
InChIKeyWZRJLNZTIFQNJJ-UHFFFAOYSA-N
XLogP7.58
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid with MolForge

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Related Compounds

2-[(1S)-5-{3-[4-(1H-indol-6-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110438
2-[(1S)-5-{3-[(4-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776389
2-[(1S)-5-{3-[(4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776390
2-[(1S)-5-(3-{[4-(prop-2-en-1-yl)-1H-indol-5-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776392
N-(2-(1H-indol-3-yl)ethyl)-2-((4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)acetamide
CID 4965580
6-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-1H-indole
CID 25050334
4-(2-(2-Carboxy-ethyl)-3-{6-[3''-fluoro-5-(1H-indol-5-yl)-biphenyl-3-yloxy]-hexyl}-phenoxy)-butyric acid
CID 46888200
(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-tetrahydrofuranylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 86713212
(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 89970609
(1E,6E)-1-(1H-Indol-6-yl)-7-[2-methoxy-4-(phenylmethoxy)phenyl]-1,6-heptadiene-3,5-dione
CID 89970660
(1E,6E)-1-(2,4-dimethoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 89970765
N-(2-(1H-indol-3-yl)ethyl)-2-((4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)propanamide
CID 4965897

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid (CID 91053249) is 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid is CCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCCO)cc(-c2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid?
The InChIKey is WZRJLNZTIFQNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO6/c1-2-40-30-22-29(28-16-15-27-17-18-36-33(27)24-28)23-31(25-30)41-20-6-4-3-5-10-26-11-7-13-34(32(26)12-8-19-37)42-21-9-14-35(38)39/h7,11,13,15-18,22-25,36-37H,2-6,8-10,12,14,19-21H2,1H3,(H,38,39).
What are the key properties of 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid?
4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid has a molecular weight of 573.73 g/mol, XLogP of 7.58, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3-ethoxy-5-(1H-indol-6-yl)phenoxy]hexyl]-2-(3-hydroxypropyl)phenoxy]butanoic acid is sourced from PubChem (CID 91053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).